tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C31H40FNO4 — CID 70955968

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 70955968) has the molecular formula C31H40FNO4 and a molecular weight of 509.66 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 70955968
• Molecular Formula: C31H40FNO4
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.29
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)N1c2ccccc2C(c2ccc(F)cc2)C1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C31H40FNO4/c1-20(2)33-26-11-9-8-10-25(26)29(21-12-14-22(32)15-13-21)27(33)17-16-23-18-24(36-31(6,7)35-23)19-28(34)37-30(3,4)5/h8-17,20,23-24,27,29H,18-19H2,1-7H3/b17-16+/t23-,24-,27?,29?/m1/s1
• InChIKey: JAAGTYIRXGSIAM-WQBGESKWSA-N
• XLogP: 6.75
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 70955968) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)N1c2ccccc2C(c2ccc(F)cc2)C1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is JAAGTYIRXGSIAM-WQBGESKWSA-N. The full InChI is InChI=1S/C31H40FNO4/c1-20(2)33-26-11-9-8-10-25(26)29(21-12-14-22(32)15-13-21)27(33)17-16-23-18-24(36-31(6,7)35-23)19-28(34)37-30(3,4)5/h8-17,20,23-24,27,29H,18-19H2,1-7H3/b17-16+/t23-,24-,27?,29?/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 509.66 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 70955968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).